N-{[4-methoxy-3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide

• ChemBase编号: 403558
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: N(C(=O)C1CCCCC1)(Cc1cnccc1)Cc1cc(OCC2COCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC1COCC1)CN(C(=O)C1CCCCC1)Cc1cccnc1
• InChI: InChI=1S/C26H34N2O4/c1-30-24-10-9-20(14-25(24)32-19-22-11-13-31-18-22)16-28(17-21-6-5-12-27-15-21)26(29)23-7-3-2-4-8-23/h5-6,9-10,12,14-15,22-23H,2-4,7-8,11,13,16-19H2,1H3
• InChIKey: SODJRNPXUZKJHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-methoxy-3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide
• IUPAC传统名: N-{[4-methoxy-3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide
• 别名: N-[4-methoxy-3-(tetrahydro-3-furanylmethoxy)benzyl]-N-(3-pyridinylmethyl)cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3930097
• LogD (pH = 7.4): 3.4642627
• Log P: 3.4652722
• 摩尔折射率: 124.0499 cm^3
• 极化性: 48.436756 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.7
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8